Dipole polarizability and hyperpolarizability of FCN, CICN, BrCN and ICN Original Research Article

We have used very large Gaussian-type basis sets to obtain electric dipole polarizabilities and hyperpolarizabilities from finite-field many-body perturbation theory calculations for the cyanogen halides FCN, ClCN, BrCN and ICN. Our best values for the mean dipole polarizability α/e2a02Eh−1 and the anisotropy Δα/e2a02Eh−1 are 18.51 and 10.77 (FCN), 30.80 and 22.21 (ClCN), 36.26 and 24.42 (BrCN), 48.00 and 28.96 (ICN). For the mean second dipole hyperpolarizability 10−3γ/e4a04Eh−3 we obtained 1.96 (FCN), 4.29 (ClCN), 6.0 (BrCN) and 11.0 (ICN).